Nanomechanics/nanomechanical architecture: Mechanical properties of nanoscale thin films and of carbon nanotubes
Nanoelectronics: Computational designing of nanoscale thin-film and CNT devices (sensors, switches,…)
Molecular Dynamics Simulation
carbon nanotubes
Mesoscopic Simulation
self-assembly/self-organization of quantum dots quantum wires
2021/3/9
授课：XXX
2
Experiment---Theory---Computation
Materials Modeling and Simulation
from the atomic to the mesoscopic scales
Feng Liu Department of Materials Science and Engineering
University of Utah, Salt Lake City, UT
Nanoimaging: First-principles simulation of AFM and STM imaging
Nanocatalysis: 2021/3N/9anocluster enginee授r课in：gXXoXf catalytic surfaces 7
Computational Software
E TC
2021/3/9
授课：XXX
6
Current & Near-Future Research Topics
Nanofabrication: Self-assembly and self-organization of Nanostructures (quantum dots and quantum wires)
Analytical theory and continuum model of nanostructures and nanomechanics
2021/3/9
授课：XXX
8
Computational Hardware
(in-house Beowulf clusters)
Simple-Construction---Cost-effective---Expandable
materials properties
2021/3/9
授课：XXX
5
Objective
Not only to elucidate existing experimental results but also to predict new materials and novel materials properties to be explored by experiments
Provide a web-based visual and interactive platform for computation
Provide a computational server for a broad range of users,(experts or non-experts)
Go science, engineering, and beyond
I/O
Router
2021/3/9
授课：XXX
9
VISCO Computational Interface
(Visual Interactive Scientific computing)
Web-Based
computing
VISCO
visualization
2021/3/9
interface
Research/Education Applications:
Nanoscopic simulations of growth and formation of thin films and nanostructures and self-assembly/ self-organization of quantum wires and quantum dots
(theory/modeling/simulation packages)
First-principles and empirical electronic and atomic simulations of structural, dynamic, mechanical, electronic, transport and magnetic properties of nanomaterials and nanodevices
2021/3/9
(From F. F. Abraham)
授课：XXX
4
Mission
To explore the various materials properties by computational modeling and simulation
Physical model +
algorithm
授课：XXX
10
Simulation at Different Length Scales
2021/3/9
授课：XXX
1
Outline
Overview of Computational Materials Science
First-principles (ab initio) Method
basic concepts and approximations parallel implementation edge dislocation in Si
Experiment
Theory
Newtonian mechanics Statistical mechanics Quantum mechanics
Computation
nanoscopic Atomistic Electronic
ቤተ መጻሕፍቲ ባይዱ
2021/3/9
授课：XXX
3
Advance of Computer Power